Simplicildone G
| Internal ID | 7406e337-066d-4aaa-a8ed-69a1e16d8ed9 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 3,9-dihydroxy-1,4,7-trimethyl-10-[[(1R,2R)-2-methyl-5-oxocyclopentyl]methoxymethyl]benzo[b][1,4]benzodioxepin-6-one |
| SMILES (Canonical) | CC1CCC(=O)C1COCC2=C(C=C(C3=C2OC4=C(C(=C(C=C4C)O)C)OC3=O)C)O |
| SMILES (Isomeric) | C[C@@H]1CCC(=O)[C@H]1COCC2=C(C=C(C3=C2OC4=C(C(=C(C=C4C)O)C)OC3=O)C)O |
| InChI | InChI=1S/C24H26O7/c1-11-5-6-17(25)15(11)9-29-10-16-19(27)7-12(2)20-23(16)30-21-13(3)8-18(26)14(4)22(21)31-24(20)28/h7-8,11,15,26-27H,5-6,9-10H2,1-4H3/t11-,15+/m1/s1 |
| InChI Key | TTWOOCZWNZORKF-ABAIWWIYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H26O7 |
| Molecular Weight | 426.50 g/mol |
| Exact Mass | 426.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.18% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.63% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.12% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.68% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.69% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.25% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.13% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.78% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.77% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.70% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.44% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.04% | 99.17% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.43% | 94.80% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.87% | 96.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.84% | 93.40% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.76% | 93.04% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.30% | 93.18% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.19% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 139590881 |
| LOTUS | LTS0096622 |
| wikiData | Q105264534 |